sc_AtomInfo - Man Page

AtomInfo (const Ref< KeyVal > &)
The AtomInfo KeyVal constructor is used to generate a AtomInfo object from the input.
AtomInfo (StateIn &)
void save_data_state (StateOut &s)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
double vdw_radius (int Z) const
These return various measures of the atom's radius.
double bragg_radius (int Z) const
double atomic_radius (int Z) const
double maxprob_radius (int Z) const
double ip (int Z) const
Returns the atomization potential for atomic number Z.
double vdw_radius_scale () const
Return the scale factor for the VdW radii.
double bragg_radius_scale () const
Return the scale factor for the Bragg radii.
double atomic_radius_scale () const
Return the scale factor for the atomic radii.
double maxprob_radius_scale () const
Return the scale factor for the maximum probability radii.
double rgb (int Z, int color) const
These return information about the color of the atom for visualization programs.
double red (int Z) const
double green (int Z) const
double blue (int Z) const
double mass (int Z) const
This returns the mass of the most abundant isotope.
std::string name (int Z)
This returns the full name of the element.
std::string symbol (int Z)
This returns the symbol for the element.
int string_to_Z (const std::string &, int allow_exceptions=1)
This converts a name or symbol to the atomic number.

Public Member Functions inherited from sc::SavableState
SavableState & operator= (const SavableState &)
void save_state (StateOut &)
Save the state of the object as specified by the StateOut object.
void save_object_state (StateOut &)
This can be used for saving state when the exact type of the object is known for both the save and the restore.
virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object.

Public Member Functions inherited from sc::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const  throw ()
This returns the unique pointer to the ClassDesc corresponding to the given type_info object.
const char * class_name () const
Return the name of the object's exact type.
int class_version () const
Return the version of the class.
virtual void print (std::ostream &=ExEnv::out0()) const
Print the object.

Public Member Functions inherited from sc::RefCount
int lock_ptr () const
Lock this object.
int unlock_ptr () const
Unlock this object.
void use_locks (bool inVal)
start and stop using locks on this object
refcount_t nreference () const
Return the reference count.
refcount_t reference ()
Increment the reference count and return the new count.
refcount_t dereference ()
Decrement the reference count and return the new count.
int managed () const
void unmanage ()
Turn off the reference counting mechanism for this object.
int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

Static Public Member Functions inherited from sc::SavableState

static void save_state (SavableState *s, StateOut &)
static SavableState * restore_state (StateIn &si)
Restores objects saved with save_state.
static SavableState * key_restore_state (StateIn &si, const char *keyword)
Like restore_state, but keyword is used to override values while restoring.
static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)

Protected Member Functions inherited from sc::SavableState
SavableState (const SavableState &)
SavableState (StateIn &)
Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above.

Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (const RefCount &)

The AtomInfo KeyVal constructor is used to generate a AtomInfo object from the input. Default values will be read in from the atominfo.kv file in library directory. These can be overridden by specifying the keyword below. The library file is also read using a KeyVal constructor syntax, so consult that file for an example.

KeywordTypeDefaultDescription

mass:unitstring<td>amuThe unit to be used for masses. See the Units class for more information about units.

mass:symboldoublelibrary valueThe mass associated with the given atomic symbol.

vdw_radius:unitstring<td>bohrThe unit to be used for van der Waals radii. See the Units class for more information about units.

vdw_radius:scaling_factordouble1.0The scaling factor to be used for all van der Waals radii, including library values.

vdw_radius:symboldoublelibrary value The van der Waals radius associated with the given atomic symbol.

atomic_radius:unitstring<td>bohrThe unit to be used for atomic radii. See the Units class for more information about units.

atomic_radius:scaling_factordouble1.0The scaling factor to be used for all atomic radii, including library values.

atomic_radius:symboldoublelibrary value The atomic radius associated with the given atomic symbol.

bragg_radius:unitstring<td>bohrThe unit to be used for Bragg radii. See the Units class for more information about units.

bragg_radius:scaling_factordouble1.0The scaling factor to be used for all Bragg radii, including library values.

bragg_radius:symboldoublelibrary value The Bragg radius associated with the given atomic symbol.

maxprob_radius:unitstring<td>bohrThe unit to be used for maximum probability radii. See the Units class for more information about units.

maxprob_radius:scaling_factordouble1.0The scaling factor to be used for all maximum probability radii, including library values.

maxprob_radius:symboldoublelibrary valueThe maximum probability radius associated with the given atomic symbol.

ip:unitstring<td>HartreeThe unit to be used for ionization potentials. See the Units class for more information about units.

ip:symboldoublelibrary valueThe ionization potential for the given atom.

rgb:symboldouble[3]library valueA vector with the red, green, and blue values used to color each atom. Each element is between 0 (off) and 1 (on).

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.